Structure of PDB 6f74 Chain A Binding Site BS01

Receptor Information
>6f74 Chain A (length=572) Species: 573729 (Thermothelomyces thermophilus ATCC 42464) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TPKCRCTPGEACWPDNSVWEAFDKTLGKGKLIKTSPIAQSCYDGPQKDLD
RCAYVNKMWTDQDFQTSDPIGRNYPYNITCAPVDYAAGETPTSCILGSLP
YYAVNASTREDITLTLNFAKQHNIRLVTSSTGHDLLGRSDGYGGLELWLH
SFRNGVRFQKKYTSANKCTKSGWTGSAIHIDGAYQWRDVYTVAQANNVIA
VGGGSPSPGAIGGWPSGGGHGPATHNFGLGADQVLEAQIMLADGRIVTAN
HCENSDLFRAIRGGGPGYGIVLSQHIKVHPNVKAVTAHRLAIAPRNETAE
NKDLLDAIAVLHQQLPALSNNGVAGYGFWFRSFPGPFVGDAHSGYTHGFW
TIGKRQAEAEKAVAPLMNALKKFEDKLVITSTFAEYQDYWSFYWAESGLH
DPVGSTSIITSRLINPEALTDYNKVREAIEVVAGKPEEVSSNVVLLVSGG
QVFKDKADTSSGLHPAWRVSPFVMISGQGIPKVASREIRDYVQHQVTHVK
GAALKKLAPNTGGYMNEGDGSDPEYIDAFYGKNYAQHLAAKRKYDPDNIF
FCRTCVGAEDFIERPDGPLCRK
Ligand information
Ligand IDFAD
InChIInChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1
InChIKeyVWWQXMAJTJZDQX-UYBVJOGSSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P@](O)(=O)O[P@@](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)c2cc1C
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O)O
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)O
CACTVS 3.341Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)c2cc1C
ACDLabs 10.04O=C2C3=Nc1cc(c(cc1N(C3=NC(=O)N2)CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC6OC(n5cnc4c(ncnc45)N)C(O)C6O)C)C
FormulaC27 H33 N9 O15 P2
NameFLAVIN-ADENINE DINUCLEOTIDE
ChEMBLCHEMBL1232653
DrugBankDB03147
ZINCZINC000008215434
PDB chain6f74 Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB6f74 Characterization of Two VAO-Type Flavoprotein Oxidases from Myceliophthora thermophila.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		Q88 N99 Y100 T154 S156 T157 G158 H159 D160 R164 S165 G230 S231 P234 G235 G238 G239 W240 H246 P292 V297
Binding residue
(residue number reindexed from 1)		Q62 N73 Y74 T128 S130 T131 G132 H133 D134 R138 S139 G204 S205 P208 G209 G212 G213 W214 H220 P266 V271
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0016491 oxidoreductase activity
GO:0050660 flavin adenine dinucleotide binding
GO:0071949 FAD binding

View graph for
Molecular Function
External links
PDB RCSB:6f74, PDBe:6f74, PDBj:6f74
PDBsum6f74
PubMed29303991
UniProtG2QMS8

[Back to BioLiP]